[(1S,3aS,4S,6R)-1,7-diformyl-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2H-inden-4-yl] acetate

C17H24O4 — CID 10803586

IUPAC[(1S,3aS,4S,6R)-1,7-diformyl-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2H-inden-4-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@H](C)C(C=O)=C2[C@@H]1C(C)(C)C[C@]2(C)C=O
InChIInChI=1S/C17H24O4/c1-10-6-13(21-11(2)20)15-14(12(10)7-18)17(5,9-19)8-16(15,3)4/h7,9-10,13,15H,6,8H2,1-5H3/t10-,13+,15-,17-/m1/s1
InChIKeyQWZKEROSOALLJP-BYLNDYCFSA-N
MW292.38 g/mol
LogP2.70
Rot. Bonds3

About [(1S,3aS,4S,6R)-1,7-diformyl-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2H-inden-4-yl] acetate

[(1S,3aS,4S,6R)-1,7-diformyl-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2H-inden-4-yl] acetate (PubChem CID 10803586) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is [(1S,3aS,4S,6R)-1,7-diformyl-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2H-inden-4-yl] acetate.

Molecular Properties

Compound Name[(1S,3aS,4S,6R)-1,7-diformyl-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2H-inden-4-yl] acetate
PubChem CID10803586
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Name[(1S,3aS,4S,6R)-1,7-diformyl-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2H-inden-4-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@H](C)C(C=O)=C2[C@@H]1C(C)(C)C[C@]2(C)C=O
InChIInChI=1S/C17H24O4/c1-10-6-13(21-11(2)20)15-14(12(10)7-18)17(5,9-19)8-16(15,3)4/h7,9-10,13,15H,6,8H2,1-5H3/t10-,13+,15-,17-/m1/s1
InChIKeyQWZKEROSOALLJP-BYLNDYCFSA-N
XLogP2.70
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,3aS,4S,6R)-1,7-diformyl-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2H-inden-4-yl] acetate?
The IUPAC name of [(1S,3aS,4S,6R)-1,7-diformyl-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2H-inden-4-yl] acetate (CID 10803586) is [(1S,3aS,4S,6R)-1,7-diformyl-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2H-inden-4-yl] acetate.
What is the SMILES notation for [(1S,3aS,4S,6R)-1,7-diformyl-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2H-inden-4-yl] acetate?
The canonical SMILES for [(1S,3aS,4S,6R)-1,7-diformyl-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2H-inden-4-yl] acetate is CC(=O)O[C@H]1C[C@@H](C)C(C=O)=C2[C@@H]1C(C)(C)C[C@]2(C)C=O.
What is the InChIKey of [(1S,3aS,4S,6R)-1,7-diformyl-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2H-inden-4-yl] acetate?
The InChIKey is QWZKEROSOALLJP-BYLNDYCFSA-N. The full InChI is InChI=1S/C17H24O4/c1-10-6-13(21-11(2)20)15-14(12(10)7-18)17(5,9-19)8-16(15,3)4/h7,9-10,13,15H,6,8H2,1-5H3/t10-,13+,15-,17-/m1/s1.
What are the key properties of [(1S,3aS,4S,6R)-1,7-diformyl-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2H-inden-4-yl] acetate?
[(1S,3aS,4S,6R)-1,7-diformyl-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2H-inden-4-yl] acetate has a molecular weight of 292.38 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3aS,4S,6R)-1,7-diformyl-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2H-inden-4-yl] acetate is sourced from PubChem (CID 10803586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).